N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-methoxyacetamide

• ChemBase编号: 573390
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: n1(c(nnc1CNC(=O)COC)SCc1c(Cl)cccc1)Cc1ccccc1
• Canonical SMILES: COCC(=O)NCc1nnc(n1Cc1ccccc1)SCc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O2S/c1-27-13-19(26)22-11-18-23-24-20(25(18)12-15-7-3-2-4-8-15)28-14-16-9-5-6-10-17(16)21/h2-10H,11-14H2,1H3,(H,22,26)
• InChIKey: YUNXUJULEPQYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]-2-methoxyacetamide
• IUPAC传统名: N-[(4-benzyl-5-{[(2-chlorophenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)methyl]-2-methoxyacetamide
• 别名: N-({4-benzyl-5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.009835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2233145
• LogD (pH = 7.4): 3.2233305
• Log P: 3.2233403
• 摩尔折射率: 114.1347 cm^3
• 极化性: 43.271038 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -4.26
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8